1-cyclobutanecarbonyl-N-[2-(pyrazin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 353973
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCc2nccnc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nccnc1
• InChI: InChI=1S/C17H24N4O2/c22-16(20-7-4-15-12-18-8-9-19-15)13-5-10-21(11-6-13)17(23)14-2-1-3-14/h8-9,12-14H,1-7,10-11H2,(H,20,22)
• InChIKey: WRSNXGSRBQPVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(pyrazin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(pyrazin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(2-pyrazinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.292025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26111922
• LogD (pH = 7.4): -0.2611144
• Log P: -0.26111433
• 摩尔折射率: 85.8363 cm^3
• 极化性: 33.45288 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.44
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5